3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid

C11H15NO4S — CID 117396460

IUPAC3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(N)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-3-4-8(17(2,15)16)5-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyWFFCWUGBVJHIBO-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.87
Rot. Bonds4

About 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid

3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid (PubChem CID 117396460) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
PubChem CID117396460
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(N)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-3-4-8(17(2,15)16)5-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyWFFCWUGBVJHIBO-UHFFFAOYSA-N
XLogP0.87
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117453861
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 83530111
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid (CID 117396460) is 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid is Cc1ccc(S(C)(=O)=O)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The InChIKey is WFFCWUGBVJHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-3-4-8(17(2,15)16)5-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117396460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).